Essential oil from Cymbopogon citratus exhibits “anti-aspergillosis” potential: in-silico molecular docking and in vitro studies

Abstract

Background Aspergillosis, has recently confounded some states of India. Due to major role in fungal cell wall synthesis, in the present study UDP-glycosyltransferase, Glucosamine-6-phosphate synthase and chitin synthase were chosen as an appropriate sites to design drug. The objective of present study was molecular docking of lemon grass essential oil component citral and in vitro validation. GC-FID analysis was used to find out aromatic profile. For docking, Patch-dock analysis was used. Ligand Protein 2D and 3D Interactions were also studied. Drug likeliness, and toxicity profile were also studied. Docking analysis indicated effective binding of citral to UDP-glycosyltransferase, Glucosamine-6-phosphate synthase and chitin synthase. In vitro validation was performed by fungal strain Aspergillus fumigatum. Results GC-FID profiling revealed the presence of citral as major bioactive compound. Interactions results indicated that, UDP-glycosyltransferase, Glucosamine-6-phosphate synthase and chitin synthase enzymes and citral complexes forms hydrogen and hydrophobic interactions. Citral also depicted drug likeliness by LIPINSKY rule, sufficient level of bioactivity, drug likeliness and toxicity. Conclusion In vitro results revealed that lemon grass oil was able to inhibit growth of fungal strains toxicity thus signifying its role as potent anti-fungal drug.

Enzymatic and proteomic exploration into the inhibitory activities of lemongrass and lemon essential oils against Botrytis cinerea (causative pathogen of gray mold)

“…The major chemical compositions of EOs are terpenes, aldehydes, and phenols ( Boubaker et al, 2016 ; Sharma and Kaur, 2022 ). Research have reported that EO’s with monoterpenes and sesquiterpenes exhibit antifungal activities against several fungi ( Tian et al, 2015 ).…”

Cymbopogon citratus Essential Oil: Extraction, GC–MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS

“…C. citratus , or lemongrass, exhibits a wide range of biologic activities due to its diverse bioactive compounds. The plant’s antimicrobial properties encompass both antibacterial and antifungal actions, with efficacy against Gram-negative and Gram-positive bacterial strains [ 4 ] and fungi such as Aspergillus spp., Mucor indicus [ 5 ], Botrytis cinerea [ 6 ], and Aspergillus flavus and Aspergillus parasiticus [ 7 ]. Lemongrass demonstrates anti-aspergillosis potential by inhibiting enzymes essential for fungal cell wall synthesis [ 4 , 5 , 6 , 7 , 8 ].…”

“…The plant’s antimicrobial properties encompass both antibacterial and antifungal actions, with efficacy against Gram-negative and Gram-positive bacterial strains [ 4 ] and fungi such as Aspergillus spp., Mucor indicus [ 5 ], Botrytis cinerea [ 6 ], and Aspergillus flavus and Aspergillus parasiticus [ 7 ]. Lemongrass demonstrates anti-aspergillosis potential by inhibiting enzymes essential for fungal cell wall synthesis [ 4 , 5 , 6 , 7 , 8 ]. Lemongrass also shows promise in the realm of human health, with hepatoprotective effects against hepatocellular injury in diabetic rats [ 9 ], cholesterol-lowering potential by preventing gut absorption [ 10 ], and the ability to overcome doxorubicin resistance in cancer cells [ 11 ].…”